N-[(2,5-dimethylphenyl)(pyridin-3-yl)methyl]-5-[(methylsulfanyl)methyl]furan-2-carboxamide

• ChemBase编号: 452925
• 分子式: C21H22N2O2S
• 平均质量: 366.47658
• 单一同位素质量: 366.14019895
• SMILES: N(C(=O)c1oc(cc1)CSC)C(c1c(ccc(c1)C)C)c1cnccc1
• Canonical SMILES: CSCc1ccc(o1)C(=O)NC(c1cc(C)ccc1C)c1cccnc1
• InChI: InChI=1S/C21H22N2O2S/c1-14-6-7-15(2)18(11-14)20(16-5-4-10-22-12-16)23-21(24)19-9-8-17(25-19)13-26-3/h4-12,20H,13H2,1-3H3,(H,23,24)
• InChIKey: ADWMNTBOKZZPLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,5-dimethylphenyl)(pyridin-3-yl)methyl]-5-[(methylsulfanyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-[(2,5-dimethylphenyl)(pyridin-3-yl)methyl]-5-[(methylsulfanyl)methyl]furan-2-carboxamide
• 别名: N-[(2,5-dimethylphenyl)(pyridin-3-yl)methyl]-5-[(methylthio)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.925937
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.996716
• LogD (pH = 7.4): 4.0599303
• Log P: 4.060815
• 摩尔折射率: 106.7719 cm^3
• 极化性: 40.42516 Å^3
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.51
• LOG S: -3.57
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 6